3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid

C15H17N3O4S — CID 56879277

IUPAC3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESCc1cnn(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C15H17N3O4S/c1-11-9-16-18(10-11)13-6-12(15(19)20)7-14(8-13)23(21,22)17-4-2-3-5-17/h6-10H,2-5H2,1H3,(H,19,20)
InChIKeyTZAJNKRQDVJKSR-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.66
Rot. Bonds4

About 3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid

3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid (PubChem CID 56879277) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid
PubChem CID56879277
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESCc1cnn(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C15H17N3O4S/c1-11-9-16-18(10-11)13-6-12(15(19)20)7-14(8-13)23(21,22)17-4-2-3-5-17/h6-10H,2-5H2,1H3,(H,19,20)
InChIKeyTZAJNKRQDVJKSR-UHFFFAOYSA-N
XLogP1.66
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid (CID 56879277) is 3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid is Cc1cnn(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCCC3)c2)c1.
What is the InChIKey of 3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The InChIKey is TZAJNKRQDVJKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-11-9-16-18(10-11)13-6-12(15(19)20)7-14(8-13)23(21,22)17-4-2-3-5-17/h6-10H,2-5H2,1H3,(H,19,20).
What are the key properties of 3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid?
3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid has a molecular weight of 335.39 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 56879277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).